3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C141H149F12N13O36S8 — CID 158188600

IUPAC3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C(C)(C)C)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)c1ccccn1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.Cc1c(-c2ncco2)sc2c1c(=O)n(C1(C(=O)CS(=O)(=O)C(C)(C)C)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.Cc1c(-c2ncco2)sc2c1c(=O)n(C1(C(=O)CS(=O)(=O)C3(C)CC3)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C36H35F3N4O9S2.C35H36F3N3O9S2.C35H38F3N3O9S2.C35H40F3N3O9S2/c1-19-29-32(45)43(36(2,3)27(44)18-54(47,48)28-6-4-5-11-40-28)35(46)42(33(29)53-30(19)31-41-12-13-49-31)17-26(51-23-15-21-8-9-22(16-23)50-21)24-14-20(37)7-10-25(24)52-34(38)39;1-18-27-30(43)41(35(9-10-35)26(42)17-52(45,46)34(2)7-8-34)33(44)40(31(27)51-28(18)29-39-11-12-47-29)16-25(49-22-14-20-4-5-21(15-22)48-20)23-13-19(36)3-6-24(23)50-32(37)38;1-18-27-30(43)41(35(9-10-35)26(42)17-52(45,46)34(2,3)4)33(44)40(31(27)51-28(18)29-39-11-12-47-29)16-25(49-22-14-20-6-7-21(15-22)48-20)23-13-19(36)5-8-24(23)50-32(37)38;1-18-27-30(43)41(35(5,6)26(42)17-52(45,46)34(2,3)4)33(44)40(31(27)51-28(18)29-39-11-12-47-29)16-25(49-22-14-20-8-9-21(15-22)48-20)23-13-19(36)7-10-24(23)50-32(37)38/h4-7,10-14,21-23,26,34H,8-9,15-18H2,1-3H3;3,6,11-13,20-22,25,32H,4-5,7-10,14-17H2,1-2H3;5,8,11-13,20-22,25,32H,6-7,9-10,14-17H2,1-4H3;7,10-13,20-22,25,32H,8-9,14-17H2,1-6H3/t21-,22+,23?,26-;3*20-,21+,22?,25-/m0000/s1
InChIKeyFZLOGYXPIXGQBO-IRBSQMOTSA-N
MW3086.31 g/mol
LogP22.57
Rot. Bonds50

About 3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 158188600) has the molecular formula C141H149F12N13O36S8 and a molecular weight of 3086.31 g/mol. Its IUPAC name is 3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID158188600
Molecular FormulaC141H149F12N13O36S8
Molecular Weight3086.31 g/mol
Exact Mass3083.78
IUPAC Name3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C(C)(C)C)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)c1ccccn1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.Cc1c(-c2ncco2)sc2c1c(=O)n(C1(C(=O)CS(=O)(=O)C(C)(C)C)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.Cc1c(-c2ncco2)sc2c1c(=O)n(C1(C(=O)CS(=O)(=O)C3(C)CC3)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C36H35F3N4O9S2.C35H36F3N3O9S2.C35H38F3N3O9S2.C35H40F3N3O9S2/c1-19-29-32(45)43(36(2,3)27(44)18-54(47,48)28-6-4-5-11-40-28)35(46)42(33(29)53-30(19)31-41-12-13-49-31)17-26(51-23-15-21-8-9-22(16-23)50-21)24-14-20(37)7-10-25(24)52-34(38)39;1-18-27-30(43)41(35(9-10-35)26(42)17-52(45,46)34(2)7-8-34)33(44)40(31(27)51-28(18)29-39-11-12-47-29)16-25(49-22-14-20-4-5-21(15-22)48-20)23-13-19(36)3-6-24(23)50-32(37)38;1-18-27-30(43)41(35(9-10-35)26(42)17-52(45,46)34(2,3)4)33(44)40(31(27)51-28(18)29-39-11-12-47-29)16-25(49-22-14-20-6-7-21(15-22)48-20)23-13-19(36)5-8-24(23)50-32(37)38;1-18-27-30(43)41(35(5,6)26(42)17-52(45,46)34(2,3)4)33(44)40(31(27)51-28(18)29-39-11-12-47-29)16-25(49-22-14-20-8-9-21(15-22)48-20)23-13-19(36)7-10-24(23)50-32(37)38/h4-7,10-14,21-23,26,34H,8-9,15-18H2,1-3H3;3,6,11-13,20-22,25,32H,4-5,7-10,14-17H2,1-2H3;5,8,11-13,20-22,25,32H,6-7,9-10,14-17H2,1-4H3;7,10-13,20-22,25,32H,8-9,14-17H2,1-6H3/t21-,22+,23?,26-;3*20-,21+,22?,25-/m0000/s1
InChIKeyFZLOGYXPIXGQBO-IRBSQMOTSA-N
XLogP22.57
TPSA608.61 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds50
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003086.31
LogP ≤ 522.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Analyze 3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide
CID 156625196
1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 159634875
3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 158114230
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide
CID 156625236
(2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen
CID 156638320
(2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 156625203
tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
CID 159205213
3-(1-acetylcyclopropyl)-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 156638293
1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxobutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 156638315
2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 123287100
2-methyl-2-[5-methyl-1-[(2R)-2-(oxan-4-yloxy)-2-(2-propan-2-yloxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 71570708
(2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 156625241

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 158188600) is 3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C(C)(C)C)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)c1ccccn1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.Cc1c(-c2ncco2)sc2c1c(=O)n(C1(C(=O)CS(=O)(=O)C(C)(C)C)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.Cc1c(-c2ncco2)sc2c1c(=O)n(C1(C(=O)CS(=O)(=O)C3(C)CC3)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.
What is the InChIKey of 3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is FZLOGYXPIXGQBO-IRBSQMOTSA-N. The full InChI is InChI=1S/C36H35F3N4O9S2.C35H36F3N3O9S2.C35H38F3N3O9S2.C35H40F3N3O9S2/c1-19-29-32(45)43(36(2,3)27(44)18-54(47,48)28-6-4-5-11-40-28)35(46)42(33(29)53-30(19)31-41-12-13-49-31)17-26(51-23-15-21-8-9-22(16-23)50-21)24-14-20(37)7-10-25(24)52-34(38)39;1-18-27-30(43)41(35(9-10-35)26(42)17-52(45,46)34(2)7-8-34)33(44)40(31(27)51-28(18)29-39-11-12-47-29)16-25(49-22-14-20-4-5-21(15-22)48-20)23-13-19(36)3-6-24(23)50-32(37)38;1-18-27-30(43)41(35(9-10-35)26(42)17-52(45,46)34(2,3)4)33(44)40(31(27)51-28(18)29-39-11-12-47-29)16-25(49-22-14-20-6-7-21(15-22)48-20)23-13-19(36)5-8-24(23)50-32(37)38;1-18-27-30(43)41(35(5,6)26(42)17-52(45,46)34(2,3)4)33(44)40(31(27)51-28(18)29-39-11-12-47-29)16-25(49-22-14-20-8-9-21(15-22)48-20)23-13-19(36)7-10-24(23)50-32(37)38/h4-7,10-14,21-23,26,34H,8-9,15-18H2,1-3H3;3,6,11-13,20-22,25,32H,4-5,7-10,14-17H2,1-2H3;5,8,11-13,20-22,25,32H,6-7,9-10,14-17H2,1-4H3;7,10-13,20-22,25,32H,8-9,14-17H2,1-6H3/t21-,22+,23?,26-;3*20-,21+,22?,25-/m0000/s1.
What are the key properties of 3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 3086.31 g/mol, XLogP of 22.57, 50 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;3-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158188600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).